(3S,4S)-1-(3-fluoro-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 598165
• 分子式: C13H16FNO4
• 平均质量: 269.2688432
• 单一同位素质量: 269.10633622
• SMILES: N1(C(=O)c2cc(c(cc2)O)F)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(c(c1)F)O
• InChI: InChI=1S/C13H16FNO4/c1-13(19)4-5-15(7-11(13)17)12(18)8-2-3-10(16)9(14)6-8/h2-3,6,11,16-17,19H,4-5,7H2,1H3/t11-,13-/m0/s1
• InChIKey: ZTPDZMNGUZTIJU-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-fluoro-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(3-fluoro-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-(3-fluoro-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 7.439453
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.013793159
• LogD (pH = 7.4): -0.25978848
• Log P: 0.018716436
• 摩尔折射率: 66.5867 cm^3
• 极化性: 25.133339 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.12
• LOG S: -0.48
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 1